Information card for entry 4118188

Structure parameters

• Formula: C32 H33 B N2
• Calculated formula: C32 H33 B N2
• SMILES: [B]1(c2ccccc2N2C=1N(c1ccccc21)C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Stepwise Intramolecular Photoisomerization of NHC-Chelate Dimesitylboron Compounds with C-C Bond Formation and C-H Bond Insertion
• Authors of publication: Ying-Li Rao; Leanne D. Chen; Nicholas J. Mosey; Suning Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11026 - 11034
• a: 11.9281 ± 0.0008 Å
• b: 13.8623 ± 0.001 Å
• c: 15.7265 ± 0.0011 Å
• α: 90°
• β: 103.307 ± 0.001°
• γ: 90°
• Cell volume: 2530.6 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No